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Information card for entry 2235074
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| Coordinates | 2235074.cif |
|---|---|
| Structure factors | 2235074.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-Ethenyl-1-(4-methylphenylsulfonyl)-1<i>H</i>-indole |
|---|---|
| Formula | C17 H15 N O2 S |
| Calculated formula | C17 H15 N O2 S |
| SMILES | S(=O)(=O)(n1c2ccccc2c(c1)C=C)c1ccc(cc1)C |
| Title of publication | 3-Ethenyl-1-(4-methylphenylsulfonyl)-1<i>H</i>-indole |
| Authors of publication | Zukerman-Schpector, Julio; Wulf, Glaudeston D.; Stefani, Hélio A.; Vasconcelos, Stanley N. S.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1829 - o1830 |
| a | 9.8809 ± 0.0004 Å |
| b | 10.0167 ± 0.0003 Å |
| c | 15.528 ± 0.0005 Å |
| α | 83.687 ± 0.003° |
| β | 77.864 ± 0.003° |
| γ | 88.769 ± 0.003° |
| Cell volume | 1493.41 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0745 |
| Residual factor for significantly intense reflections | 0.0688 |
| Weighted residual factors for significantly intense reflections | 0.1788 |
| Weighted residual factors for all reflections included in the refinement | 0.1845 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235074.cif 2235074.hkl |
| 181272 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/50. |
2235074.cif 2235074.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235074.cif 2235074.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2235074.cif 2235074.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235074.cif 2235074.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235074.cif 2235074.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235074.cif 2235074.hkl |
| 61722 | 2012-07-05 | cif/ Adding structures of 2235074 via cif-deposit CGI script. |
2235074.cif |
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Users of the data should acknowledge the original authors of the
structural data.